diff --git a/CCvsMBPT.bib b/CCvsMBPT.bib index a970f1f..680b389 100644 --- a/CCvsMBPT.bib +++ b/CCvsMBPT.bib @@ -1,13 +1,57 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2022-10-11 12:06:57 +0200 +%% Created for Pierre-Francois Loos at 2022-10-11 13:30:09 +0200 %% Saved with string encoding Unicode (UTF-8) +@article{Caylak_2021, + author = {{\c C}aylak, Onur and Baumeier, Bj{\"o}rn}, + date-added = {2022-10-11 13:29:42 +0200}, + date-modified = {2022-10-11 13:30:08 +0200}, + doi = {10.1021/acs.jctc.0c01099}, + journal = {J. Chem. Theory Comput.}, + number = {2}, + pages = {879-888}, + title = {Excited-State Geometry Optimization of Small Molecules with Many-Body Green's Functions Theory}, + volume = {17}, + year = {2021}, + bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c01099}} + +@article{IsmailBeigi_2003, + author = {Ismail-Beigi, Sohrab and Louie, Steven G.}, + date-added = {2022-10-11 13:28:50 +0200}, + date-modified = {2022-10-11 13:29:10 +0200}, + doi = {10.1103/PhysRevLett.90.076401}, + issue = {7}, + journal = {Phys. Rev. Lett.}, + month = {Feb}, + numpages = {4}, + pages = {076401}, + publisher = {American Physical Society}, + title = {Excited-State Forces within a First-Principles Green's Function Formalism}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401}, + volume = {90}, + year = {2003}, + bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401}, + bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.90.076401}} + +@article{Knysh_2022, + author = {Knysh,Iryna and Duchemin,Ivan and Blase,X. and Jacquemin,Denis M.}, + date-added = {2022-10-11 13:26:25 +0200}, + date-modified = {2022-10-11 13:26:41 +0200}, + doi = {10.1063/5.0121121}, + journal = {J. Chem. Phys.}, + number = {ja}, + pages = {null}, + title = {Modelling of excited state potential energy surfaces with the Betheāˆ’Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist}, + volume = {0}, + year = {0}, + bdsk-url-1 = {https://doi.org/10.1063/5.0121121}} + @article{Loos_2022, author = {Loos,Pierre-Fran{\c c}ois and Romaniello,Pina}, date-added = {2022-10-11 10:48:31 +0200}, diff --git a/CCvsMBPT.tex b/CCvsMBPT.tex index 5441e91..17e9c28 100644 --- a/CCvsMBPT.tex +++ b/CCvsMBPT.tex @@ -428,7 +428,7 @@ At the CCSD level, for example, this is achieved by performing IP-EOM-CCSD (up t (An extended version of STEOM-CC has been proposed where the EOM treatment is pushed up to 2h2p. \cite{Nooijen_2000}) Following the same philosophy, in BSE@$GW$, one performs first a $GW$ calculation (which corresponds to an approximate and simultaneous treatment of the IP and EA sectors up to 2h1p and 2p1h \cite{Lange_2018,Monino_2022}) in order to renormalize the one-electron energies (see Sec.~\ref{sec:GW} for more details). Then, a static BSE calculation is performed in the 1h1p sector with a two-body term dressed with correlation stemming from $GW$. -The dynamical version of BSE [where the BSE kernel is explicitly treated as frequency-dependent in Eq.~\eqref{eq:BSE}] takes partially into account the 2h2p configurations. \cite{Strinati_1988,Rohlfing_2000,Romaniello_2009b,Loos_2020h,Authier_2020,Bintrim_2022} +The dynamical version of BSE [where the BSE kernel is explicitly treated as frequency-dependent in Eq.~\eqref{eq:BSE}] takes partially into account the 2h2p configurations. \cite{Strinati_1980,Strinati_1982,Strinati_1984,Strinati_1988,Rohlfing_2000,Romaniello_2009b,Loos_2020h,Authier_2020,Monino_2021,Bintrim_2022} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Connection between $GW$ and CC} @@ -722,7 +722,7 @@ The $G_0W_0$ quasiparticle energies can be easily obtained via the procedure des Here, we have unveiled exact similarities between many-body perturbation and CC theories at the ground- and excited-state levels. The conventional and CC-based versions of the BSE and $GW$ schemes that we have described in the present work have been implemented in the electronic structure package QuAcK \cite{QuAcK} (available at \url{https://github.com/pfloos/QuAcK}) with which we have numerically checked these exact equivalences. Similitudes between BSE@$GW$ and STEOM-CC have been put forward. -We hope that the present work may provide a path for the computation of ground- and excited-state properties (such as nuclear gradients) within the $GW$ and BSE frameworks, and broaden the applicability of Green's function methods in the molecular electronic structure community and beyond. +We hope that the present work may provide a path for the computation of ground- and excited-state properties (such as nuclear gradients) within the $GW$ \cite{Lazzeri_2008,Faber_2011b,Yin_2013,Montserrat_2016,Zhenglu_2019} and BSE \cite{IsmailBeigi_2003,Caylak_2021,Knysh_2022} frameworks, and broaden the applicability of Green's function methods in the molecular electronic structure community and beyond. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %\section*{Supplementary Material}